Spiranthol A
PubChem CID: 10018282
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| Compound Synonyms | Spiranthol A, 126192-35-6, 7-methoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,5-diol, HY-N11033, FS-8060, DA-67725, 7-methoxy-1-(3-methylbut-2-en-1-yl)-9,10-dihydrophenanthrene-2,5-diol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Phenanthrenes |
| Deep Smiles | COcccO)c-cccccc6CCc%10c%14)))))CC=CC)C)))))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Hydrophenanthrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 429.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,5-diol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H22O3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCc1ccccc1-2 |
| Inchi Key | RXGNSLYFKVUHDD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | spiranthol a |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cO, cOC |
| Compound Name | Spiranthol A |
| Exact Mass | 310.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 310.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H22O3/c1-12(2)4-6-16-15-7-5-13-10-14(23-3)11-19(22)20(13)17(15)8-9-18(16)21/h4,8-11,21-22H,5-7H2,1-3H3 |
| Smiles | CC(=CCC1=C(C=CC2=C1CCC3=C2C(=CC(=C3)OC)O)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenanthrenoids |
- 1. Outgoing r'ship
FOUND_INto/from Spiranthes Sinensis (Plant) Rel Props:Reference:ISBN:9788185042145